| Performance evaluation of 2D fingerprint and 3D shape similarity methods in virtual screening G Hu, G Kuang, W Xiao, W Li, G Liu, Y Tang Journal of chemical information and modeling 52 (5), 1103-1113, 2012 | 125 | 2012 |
| A high affinity red fluorescence and colorimetric probe for amyloid β aggregates K Rajasekhar, N Narayanaswamy, NA Murugan, G Kuang, H Ågren, ... Scientific reports 6 (1), 23668, 2016 | 104 | 2016 |
| Investigation of the binding profiles of AZD2184 and Thioflavin T with amyloid-β (1–42) fibril by molecular docking and molecular dynamics methods G Kuang, NA Murugan, Y Tu, A Nordberg, H Ågren The Journal of Physical Chemistry B 119 (35), 11560-11567, 2015 | 53 | 2015 |
| Computational insight into the binding profile of the second-generation PET tracer PI2620 with tau fibrils G Kuang, NA Murugan, Y Zhou, A Nordberg, H Ågren ACS Chemical Neuroscience 11 (6), 900-908, 2020 | 35 | 2020 |
| Free energy profile and kinetics of coupled folding and binding of the intrinsically disordered protein p53 with MDM2 R Zou, Y Zhou, Y Wang, G Kuang, H Ågren, J Wu, Y Tu Journal of chemical information and modeling 60 (3), 1551-1558, 2020 | 25 | 2020 |
| Mechanistic insight into the binding profile of DCVJ and α-synuclein fibril revealed by multiscale simulations G Kuang, NA Murugan, H Ågren ACS Chemical Neuroscience 10 (1), 610-617, 2018 | 21 | 2018 |
| Selective ligands of estrogen receptor β discovered using pharmacophore mapping and structure-based virtual screening L Chen, D Wu, H Bian, G Kuang, J Jiang, W Li, G Liu, S Zou, J Huang, ... Acta Pharmacologica Sinica 35 (10), 1333-1341, 2014 | 17 | 2014 |
| Enhanced sampling simulations of ligand unbinding kinetics controlled by protein conformational changes Y Zhou, R Zou, G Kuang, B Långström, C Halldin, H Ågren, Y Tu Journal of Chemical Information and Modeling 59 (9), 3910-3918, 2019 | 15 | 2019 |
| Mechanistic insights into peptide and ligand binding of the ATAD2-bromodomain via atomistic simulations disclosing a role of induced fit and conformational selection Y Zhou, M Hussain, G Kuang, J Zhang, Y Tu Physical Chemistry Chemical Physics 20 (36), 23222-23232, 2018 | 13 | 2018 |
| Discovery and structure–activity analysis of selective estrogen receptor modulators via similarity-based virtual screening J Shen, J Jiang, G Kuang, C Tan, G Liu, J Huang, Y Tang European journal of medicinal chemistry 54, 188-196, 2012 | 12 | 2012 |
| Insight into the adsorption profiles of the Saprolegnia monoica chitin synthase MIT domain on POPA and POPC membranes by molecular dynamics simulation studies G Kuang, L Liang, C Brown, Q Wang, V Bulone, Y Tu Physical Chemistry Chemical Physics 18 (7), 5281-5290, 2016 | 11 | 2016 |
| In silico investigation of interactions between human cannabinoid receptor-1 and its antagonists G Kuang, G Hu, X Sun, W Li, G Liu, Y Tang Journal of molecular modeling 18, 3831-3845, 2012 | 11 | 2012 |
| Identifying the structural features and diversifying the chemical domain of peripherally acting CB1 receptor antagonists using molecular modeling techniques MK Sharma, PR Murumkar, G Kuang, Y Tang, MR Yadav RSC advances 6 (2), 1466-1483, 2016 | 10 | 2016 |
| Free energy profile for penetration of pittsburgh compound-B into the amyloid β fibril R Zou, G Kuang, H Ågren, A Nordberg, B Långström, Y Tu ACS Chemical Neuroscience 10 (3), 1783-1790, 2019 | 9 | 2019 |
| Structural and functional characterization of the microtubule interacting and trafficking domains of two oomycete chitin synthases C Brown, S Szpryngiel, G Kuang, V Srivastava, W Ye, LS McKee, Y Tu, ... The FEBS Journal 283 (16), 3072-3088, 2016 | 8 | 2016 |
| Theoretical study of the binding profile of an allosteric modulator NS-1738 with a chimera structure of the α7 nicotinic acetylcholine receptor G Kuang, X Wang, C Halldin, A Nordberg, B Långström, H Ågren, Y Tu Physical Chemistry Chemical Physics 18 (40), 28003-28009, 2016 | 8 | 2016 |
| Computational studies of the binding profile of phosphoinositide PtdIns (3,4,5) P3 with the pleckstrin homology domain of an oomycete cellulose synthase G Kuang, V Bulone, Y Tu Scientific Reports 6 (1), 20555, 2016 | 7 | 2016 |
| A theoretical study on the molecular determinants of the affibody protein Z Aβ3 bound to an amyloid β peptide X Wang, X Sun, G Kuang, H Ågren, Y Tu Physical Chemistry Chemical Physics 17 (26), 16886-16893, 2015 | 6 | 2015 |
| In silico studies of ASEM analogues targeting α7-nAChR and experimental verification Y Zhou, G Kuang, J Li, C Halldin, A Nordberg, B Långström, Y Tu, ... RSC advances 11 (7), 3942-3951, 2021 | 5 | 2021 |
| Characterization of the binding mode of the PET tracer [18 F] ASEM to a chimera structure of the α7 nicotinic acetylcholine receptor G Kuang, Y Zhou, R Zou, C Halldin, A Nordberg, B Långström, H Ågren, ... RSC advances 7 (32), 19787-19793, 2017 | 4 | 2017 |
hans agrenDepartment of Physics and Astronomy, Uppsala UniversityVerified email at physics.uu.se
